2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane

C30H56O3 — CID 121451578

IUPAC2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane
SMILESC/C=C(\C)C1OCC(COCCCCCCCCCCCC/C=C\CCCCCCCC)O1
InChIInChI=1S/C30H56O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-26-29-27-32-30(33-29)28(3)5-2/h5,12-13,29-30H,4,6-11,14-27H2,1-3H3/b13-12-,28-5+
InChIKeyLNMUQEJBGLODNQ-ZHJUBQBISA-N
MW464.78 g/mol
LogP9.31
Rot. Bonds23

About 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane

2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane (PubChem CID 121451578) has the molecular formula C30H56O3 and a molecular weight of 464.78 g/mol. Its IUPAC name is 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane
PubChem CID121451578
Molecular FormulaC30H56O3
Molecular Weight464.78 g/mol
Exact Mass464.42
IUPAC Name2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane
SMILESC/C=C(\C)C1OCC(COCCCCCCCCCCCC/C=C\CCCCCCCC)O1
InChIInChI=1S/C30H56O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-26-29-27-32-30(33-29)28(3)5-2/h5,12-13,29-30H,4,6-11,14-27H2,1-3H3/b13-12-,28-5+
InChIKeyLNMUQEJBGLODNQ-ZHJUBQBISA-N
XLogP9.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane?
The IUPAC name of 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane (CID 121451578) is 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane?
The canonical SMILES for 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane is C/C=C(\C)C1OCC(COCCCCCCCCCCCC/C=C\CCCCCCCC)O1.
What is the InChIKey of 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane?
The InChIKey is LNMUQEJBGLODNQ-ZHJUBQBISA-N. The full InChI is InChI=1S/C30H56O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-26-29-27-32-30(33-29)28(3)5-2/h5,12-13,29-30H,4,6-11,14-27H2,1-3H3/b13-12-,28-5+.
What are the key properties of 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane?
2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane has a molecular weight of 464.78 g/mol, XLogP of 9.31, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-en-2-yl]-4-[[(Z)-docos-13-enoxy]methyl]-1,3-dioxolane is sourced from PubChem (CID 121451578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).